Taxonomic group: bacteria / Proteobacteria
(Phylum: Proteobacteria)
Associated disease: infection due to Citrobacter freundii [ICD11:
XN0M3 
]
NCBI PubMed ID: 27227420Publication DOI: 10.1021/acs.jcim.6b00083Journal NLM ID: 101230060Publisher: Washington, D.C.: American Chemical Society
Correspondence: R.R.K <kapaev_roman
mail.ru>; P.V.T. <netbox
toukach.ru>
Institutions: N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninsky prosp. 47, Moscow, Russia, Higher Chemical College of the Russian Academy of Sciences, Miusskaya sq. 9, Moscow, Russia
Glycan Optimized Dual Empirical Spectrum Simulation (GODESS) is a web service, which has been recently shown to be one of the most accurate tools for simulation of 1H and 13C 1D NMR spectra of natural carbohydrates and their derivatives. The new version of GODESS supports visualization of the simulated 1H and 13C chemical shifts in the form of most 2D spin correlation spectra commonly used in carbohydrate research, such as 1H-1H TOCSY, COSY/COSY-DQF/COSY-RCT, and 1H-13C edHSQC, HSQC-COSY, HSQC-TOCSY, and HMBC. Peaks in the simulated 2D spectra are color-coded and labeled according to the signal assignment and can be exported in JCAMP-DX format. Peak widths are estimated empirically from the structural features. GODESS is available free of charge via the Internet at the platform of the Carbohydrate Structure Database project ( http://csdb.glycoscience.ru ).
NMR, glycan, simulation, 2D NMR, HMBC, TOCSY, carbohydrate structure, Software, database, Glycan Optimized Dual Empirical Spectrum Simulation (GODESS), Internet, visualization
Structure type: suggested polymer biological repeating unit
Location inside paper: p.1102, table 1, structure (1)
Compound class: O-polysaccharide, O-antigen
Contained glycoepitopes: IEDB_127517,IEDB_130701,IEDB_135509,IEDB_135513,IEDB_135514,IEDB_135611,IEDB_136093,IEDB_136105,IEDB_136775,IEDB_136906,IEDB_137472,IEDB_137486,IEDB_141794,IEDB_144983,IEDB_151528,IEDB_152206,IEDB_190606,IEDB_225177,IEDB_885823,IEDB_983930,SB_44,SB_67,SB_7,SB_72
Methods: 13C NMR, 1H NMR, NMR-2D, NMR-1D, simulation NMR-2D, GODESS
Related record ID(s): 11739, 11740
NCBI Taxonomy refs (TaxIDs): 546Reference(s) to other database(s): GTC:G42214IC, GlycomeDB:
25593
Show glycosyltransferases
There is only one chemically distinct structure:
Found 
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